CID 56628

7,8-dichloro-10-(3-(diethylamino)-2-hydroxypropyl)isoalloxazines ulfate

Structural Information

Molecular Formula
C17H19Cl2N5O3
SMILES
CCN(CC)CC(CN1C2=CC(=C(C=C2N=C3C1=NC(=O)NC3=O)Cl)Cl)O
InChI
InChI=1S/C17H19Cl2N5O3/c1-3-23(4-2)7-9(25)8-24-13-6-11(19)10(18)5-12(13)20-14-15(24)21-17(27)22-16(14)26/h5-6,9,25H,3-4,7-8H2,1-2H3,(H,22,26,27)
InChIKey
YENSTUIHBJBEMZ-UHFFFAOYSA-N
Compound name
7,8-dichloro-10-[3-(diethylamino)-2-hydroxypropyl]benzo[g]pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0865 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09378 189.4
[M+Na]+ 434.07572 200.4
[M-H]- 410.07922 188.2
[M+NH4]+ 429.12032 197.8
[M+K]+ 450.04966 193.5
[M+H-H2O]+ 394.08376 180.8
[M+HCOO]- 456.08470 194.2
[M+CH3COO]- 470.10035 225.5
[M+Na-2H]- 432.06117 192.6
[M]+ 411.08595 196.4
[M]- 411.08705 196.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.